Ab initio molecular dynamics investigation of the formyl cation in the superacid SbF5/HF

Simone Raugei, Michael L. Klein

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The formyl cation (HCO+) is an intermediate involved in electrophilic formylation reactions of aromatic compounds. We have employed ab initio molecular dynamics simulation to investigate free energy profiles along several possible reaction paths for CO in the SbF5/HF superacid solution for different concentrations of SbF5. The formation of the HCO+ cation is optimally favored in the 1:1 SbF5/HF solution. However, no evidence has been found for the presence of either the isoformyl cation, COH+, or the protoformyl dication, HCOH2+. A novel mechanism for the experimentally observed fast proton exchange in the system CO in 1:1 SbF5/HF is proposed.

Original languageEnglish
Pages (from-to)8212-8219
Number of pages8
JournalJournal of Physical Chemistry B
Issue number34
Publication statusPublished - Aug 30 2001


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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